Vibrational Frequencies calculated at MP2/SDD
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3964 |
3827 |
0.00 |
|
|
|
| 2 |
A' |
726 |
701 |
0.00 |
|
|
|
| 3 |
A' |
488 |
471 |
0.00 |
|
|
|
| 4 |
A" |
417 |
403 |
925.83 |
|
|
|
| 5 |
A" |
288 |
278 |
17.33 |
|
|
|
| 6 |
E' |
3963 |
3826 |
165.59 |
|
|
|
| 6 |
E' |
3963 |
3826 |
165.59 |
|
|
|
| 7 |
E' |
962 |
929 |
172.71 |
|
|
|
| 7 |
E' |
962 |
929 |
172.71 |
|
|
|
| 8 |
E' |
488 |
471 |
394.10 |
|
|
|
| 8 |
E' |
488 |
471 |
394.10 |
|
|
|
| 9 |
E' |
241 |
233 |
47.99 |
|
|
|
| 9 |
E' |
241 |
233 |
47.99 |
|
|
|
| 10 |
E" |
380 |
367 |
0.00 |
|
|
|
| 10 |
E" |
380 |
367 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8976.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8665.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.